4-Chlorobenzotrifluoride

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Names

[ CAS No. ]:
98-56-6

[ Name ]:
4-Chlorobenzotrifluoride

[Synonym ]:
Benzene, 1-chloro-4-(trifluoromethyl)-
Toluene, p-chloro-α,α,α-trifluoro-
MFCD00000627
4-Chloro-α,α,α-trifluorotoluene
EINECS 202-681-1
PCBTF
GR DXFFF
4-Chlorobenzotrifluo
P-CHLOROBENOTRIFLUORIDE
p-Chloro-α,α,α-trifluorotoluene
p-chlorotrifluoromethylbenzene
1-Chloro-4-(trifluoromethyl)benzene
Parachlorobenzotrifluoride
p-Chlorbenzotrifluorid
4-Chlorobenzotrifluoride
4-chloro-trifluoromethylbenzene
4-Trifluoromethylchlorobenzene
p-Chlorobenzotrifluoride
p-trifluoromethylchlorobenzene
Oxsol 100
4-Chlorobenzotrifuoride
4-Chlorobezotrifluoride

Chemical & Physical Properties

[ Density]:
1.3±0.1 g/cm3

[ Boiling Point ]:
138.5±0.0 °C at 760 mmHg

[ Melting Point ]:
-36 °C

[ Molecular Formula ]:
C₇H₄ClF₃

[ Molecular Weight ]:
180.555

[ Flash Point ]:
47.2±0.0 °C

[ Exact Mass ]:
179.995361

[ LogP ]:
3.46

[ Vapour Pressure ]:
8.3±0.2 mmHg at 25°C

[ Index of Refraction ]:
1.448

[ Stability ]:
Stable, but heat and light sensitive. Reacts vigorously with oxidizing agents. Flammable. Incompatible with sodium dimethyl sulfonate, strong bases.

[ Water Solubility ]:
29 ppm (23 ºC)

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: XS9145000

CHEMICAL NAME :: Toluene, p-chloro-alpha,alpha,alpha-trifluoro-

CAS REGISTRY NUMBER :: 98-56-6

BEILSTEIN REFERENCE NO. :: 0510203

LAST UPDATED :: 199712

DATA ITEMS CITED :: 17

MOLECULAR FORMULA :: C7-H4-Cl-F3

MOLECULAR WEIGHT :: 180.56

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 13 gm/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: LC50 - Lethal concentration, 50 percent kill

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 22 gm/m3

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 11500 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: LC50 - Lethal concentration, 50 percent kill

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 20 gm/m3

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 5600 mg/kg/14D-I

TOXIC EFFECTS :: Liver - changes in liver weight Kidney, Ureter, Bladder - changes in bladder weight Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol)

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 28 gm/kg/28D-I

TOXIC EFFECTS :: Liver - changes in liver weight Kidney, Ureter, Bladder - changes in bladder weight Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol)

TYPE OF TEST :: TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 440 mg/m3/24H/17W-C

TOXIC EFFECTS :: Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Blood - changes in erythrocyte (RBC) count Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - true cholinesterase

TYPE OF TEST :: TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 500 ppm/6H/4W-I

TOXIC EFFECTS :: Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Nutritional and Gross Metabolic - changes in calcium Biochemical - Metabolism (Intermediary) - other proteins

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 14 gm/kg/14D-I

TOXIC EFFECTS :: Liver - changes in liver weight Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Biochemical - Metabolism (Intermediary) - lipids including transport

MUTATION DATA

TYPE OF TEST :: Unscheduled DNA synthesis

TEST SYSTEM :: Human Embryo

DOSE/DURATION :: 1 gm/L

REFERENCE :: AISSAW Annali dell'Istituto Superiore di Sanita. (Istituto Poligrafico e Zecca dello Stato, Piazza Verdi, 10 Rome, Italy) V.1- 1965- Volume(issue)/page/year: 18,123,1982 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-RUSSIA:STEL 20 mg/m3;Skin JAN 1993 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 84021 No. of Facilities: 5 (estimated) No. of Industries: 1 No. of Occupations: 2 No. of Employees: 20 (estimated)

Safety Information

[ Symbol ]:

GHS02, GHS07, GHS09

[ Signal Word ]:
Warning

[ Hazard Statements ]:
H226-H317-H411

[ Precautionary Statements ]:
P210-P273-P280-P333 + P313-P391-P403 + P235

[ Personal Protective Equipment ]:
Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter

[ Hazard Codes ]:
Xi:Irritant

[ Risk Phrases ]:
R10;R36/37/38

[ Safety Phrases ]:
S26-S36-S24/25-S16

[ RIDADR ]:
UN 2234 3/PG 3

[ WGK Germany ]:
2

[ RTECS ]:
XS9145000

[ Packaging Group ]:
III

[ Hazard Class ]:
3

[ HS Code ]:
29036990

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

(4-Chlorophenyl)boronic acid
S-(Trifluoromethyl)dibenzothiophenium trifluoromethanesulfonate
1-Chloro-4-iodobenzene
Methyl trifluoroacetate
p-Chlorobenzotrichloride
Methyl chlorodifluoroacetate
4-Chlorodithiobenzoic acid ethyl ester
Methyldifluor(fluorsulfonyl)acetat
Triethyl(trifluoromethyl)silane
4-Trifluoromethylphenylboronic acid

DownStream

Ethyl 3-(4-(trifluoromethyl)phenyl)acrylate
1-benzylsulfanyl-4-(trifluoromethyl)benzene
4-(4-(Trifluoromethyl)phenoxy)aniline
1-tert-Butyl-4-chlorobenzene
4-Aminobenzotrifluoride
4-(TRIFLUOROMETHYL)-BIPHENYL
Benzotrifluoride
4-Iodobenzotrifluoride
ETHYL 4-(TRIFLUOROMETHYL)BENZOATE
3,5-Dinitro-4-chlorobenzotrifluoride

Customs

[ HS Code ]: 2903999090

[ Summary ]:
2903999090 halogenated derivatives of aromatic hydrocarbons VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%

Articles

Air to lung partition coefficients for volatile organic compounds and blood to lung partition coefficients for volatile organic compounds and drugs.

Eur. J. Med. Chem. 43 , 478-85, (2008)

Values of in vitro gas to lung partition coefficients, K(lung), of VOCs have been collected from the literature. For 44 VOCs, application of the Abraham solvation equation to log K(lung) yielded a cor...

In vitro mutational studies with trifluralin and trifluorotoluene derivatives.

Ann. Ist. Super. Sanita 18(1) , 123-6, (1982)

Application of molecular encapsulation for toxicology studies: comparative toxicity of p-Chloro-alpha, alpha, alpha-trifluorotoluene in alpha-cyclodextrin vehicle versus corn oil vehicle in male and female Fischer 344 rats and B6C3F1 mice.

Fundam. Appl. Toxicol. 18 , 460-70, (1992)

The application of alpha-cyclodextrin (alpha-CD) as an alternative vehicle for water insoluble and volatile chemicals was investigated in toxicity studies of p-chloro-alpha, alpha, alpha-trifluorotolu...

2-Amino-4-Chlorobenzotrifluoride
3-Nitro-4-chlorobenzotrifluoride
2-Bromo-4-chlorobenzotrifluoride
3-bromo-4-chlorobenzotrifluoride
3-Bromo-4-chlorobenzotrifluoride
3-Amino-4-chlorobenzotrifluoride
Benzo[d][1,3]dioxol-5-yl(4-(methylamino)piperidin-1-yl)methanone hydrochloride
(4-(Methylamino)piperidin-1-yl)(thiophen-3-yl)methanone hydrochloride
(2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)(4-(methylamino)piperidin-1-yl)methanone hydrochloride
1-(4-(Methylamino)piperidin-1-yl)-2-(thiophen-3-yl)ethanone hydrochloride
1-(1-(1H-pyrrol-2-yl)ethyl)-N-methylpiperidin-4-amine hydrochloride
N-methyl-1-(1-(thiophen-2-yl)ethyl)piperidin-4-amine hydrochloride
1-(6-bromopyridin-2-yl)-N-methylpiperidin-4-amine hydrochloride
1-(4,6-dimethylpyrimidin-2-yl)-N-methylpiperidin-4-amine hydrochloride
1-(4-chloro-6-methylpyrimidin-2-yl)-N-methylpiperidin-4-amine hydrochloride
1-(2-chloro-6-methylpyrimidin-4-yl)-N-methylpiperidin-4-amine hydrochloride

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